Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics
Chi Zhang, Zhiyu Zhou, Mengning Xi, Haozhe Ma, Junhao Qin, Hanzhong Jia
Abstract
bridging effect, eventually resulting in a mixture of supramolecular structures. Density functional theory calculations were employed to characterize the surface properties and reactivity of the NP monomers. The molecular polarity indices for unaged PE, PS, and PVC were 3.1, 8.5, and 22.2 kcal/mol, respectively, which increased to 43.2, 51.6, and 42.2 kcal/mol for aged NPs, respectively, indicating the increase in polarity after aging. The vdW and electrostatic potentials of NP monomers were visualized. These results clarified the fundamental aggregation processes, and mechanisms between NPs and NOMs, providing a complete molecular picture of the interactions of nanoparticles in the natural aquatic environment.